Summary

IUPAC namemethyl 2-hydroxybenzoate
Synonyms119-36-8, InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3, methyl salicylate, salicylic acid methyl ester, C6H4(HO)COOCH3, methyl-salicylate, methyl-salicylat
CAS number119-36-8
ChemSpider ID13848808
PubChem ID4133
Molecular weight152.147 Da
FormulaC8H8O3
Multiplicity1
Point groupC1
Symmetry number1
Rotatable bonds2
StdInChiInChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

Liquid properties

PropertyUnitT (K)ExperimentGAFF-ESP-2012OPLSCGenFFCOSMO-RSkowwinGAFF-ESPXlogP3
ρg/l298.151199.7±0.211143.8±0.12
1144.7±0.12
1168.7±0.12
1162.3±0.23
ρg/l3201179.0±0.111121.4±0.12
1122.2±0.12
1146.8±0.12
ρg/l496.05929.9±0.22
932.0±0.12
961.1±0.12
951.7±0.23
γ0.001 N/m32028.4±0.93
γ0.001 N/m496.05-35.7±1.53
ε0298.159.547.4±0.418.6±0.22
8.3±0.62
8.4±0.22
8.6±0.63
ε03208.747.1±0.218.4±0.32
7.9±0.22
7.3±0.22
ε0496.054.3±0.12
4.3±0.12
4.3±0.12
4.33
αP0.001/K298.150.7550.80±0.0810.91±0.012
0.88±0.022
0.89±0.012
0.88±0.033
αP0.001/K3200.89±0.0710.90±0.022
0.90±0.022
0.87±0.032
αP0.001/K496.051.31±0.032
1.31±0.032
1.19±0.042
1.42±0.043
κT1/GPa298.150.39±0.0110.52±0.012
0.51±0.012
0.50±0.012
0.49±0.013
κT1/GPa3200.47±0.0110.59±0.012
0.59±0.012
0.55±0.012
κT1/GPa496.052.09±0.052
2.09±0.052
1.80±0.062
2.18±0.053
ΔHvapkJ/mol298.1561.04671.44±0.27164.07±0.533
ΔHvapkJ/mol496.0546.70447.62±0.192
47.53647.97±0.182
50.97±0.132
48.77±0.123
cfluidm/s298.15675.09±7.152
669.88±12.142
651.79±8.782
cfluidm/s320726.67±11.332
724.07±13.152
690.78±18.032
cfluidm/s496.051498.04±33.252
1496.31±34.092
1368.79±44.782
log kOW298.152.5572.308
2.559

Flexible models Hydrogen constrained All bonds constrained.

Gas properties

PropertyUnitT (K)ExperimentG2G3G4CBS-QB3W1BDW1UB3LYP/aug-cc-pVTZBSCGenFFGAFF-BCC-2018GAFF-ESP-2018AXppAXpgAXps
EkJ/mol298.15413.0610
ΔHformkJ/mol0-408.610-415.910
ΔHformkJ/mol298.15-464.36-435.210-442.510
-451.311
ΔGformkJ/mol298.15-339.06-298.210-305.710
ΔSformJ/mol K298.150.06-459.610-458.710
S0J/mol K298.150.466416.7510417.6110
456.1111
ZPEkJ/mol298.15386.910
CVJ/mol K298.15135.7±2.712154.610155.110

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